MMsINC Database Search


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MMsINC code: MMs00486488

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12ClNO2/c17-11-7-5-10(6-8-11)15(19)16(20)13-9-18-14-4-2-1-3-12(13)14/h1-9,15,18-19H/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4613 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -4.27934	SlogP: 3.8331	Reactive groups: 0

Topological Properties
Globularity: 0.136904	Sterimol/B1: 3.20783	Sterimol/B2: 3.52892	Sterimol/B3: 4.76643
Sterimol/B4: 5.27597	Sterimol/L: 14.2167

Surface and Volume Properties
Accessible surface: 489.057	Positive charged surface: 212.278	Negative charged surface: 270.935	Volume: 257.5
Hydrophobic surface: 382.137	Hydrophilic surface: 106.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.